Mrv1652304272018232D
9 9 0 0 0 0 999 V2000
-1.6500 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033131
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)C1=CN=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
> <INCHI_KEY>
WEGYGNROSJDEIW-UHFFFAOYSA-N
> <FORMULA>
C7H7NO
> <MOLECULAR_WEIGHT>
121.1366
> <EXACT_MASS>
121.052763851
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
12.38818818156957
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(pyridin-3-yl)ethan-1-one
> <ALOGPS_LOGP>
0.45
> <JCHEM_LOGP>
0.3132209076666669
> <ALOGPS_LOGS>
0.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.553818576873606
> <JCHEM_PKA_STRONGEST_BASIC>
3.822378444855342
> <JCHEM_POLAR_SURFACE_AREA>
29.96
> <JCHEM_REFRACTIVITY>
34.303900000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.47e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-acetylpyridine
> <JCHEM_VEBER_RULE>
1
$$$$